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Tb2PmSb2

Alexandria ALEX

Alex-ID: agm003389322 · Space group: C2/c (#15)

Basic Information

Formula
Tb2PmSb2
Alex-ID
agm003389322
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
321.33
ų
Cell a
8.0269
Å
Cell b
8.0269
Å
Cell c
6.0617
Å
α angle
111.53
°
β angle
111.53
°
γ angle
97.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmSb2
Tb
4.00 · 40.0%
Pm
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3303
eV/atom
Formation energy
-0.6643
eV/atom
Corrected total energy
-51.1632
eV
Raw total energy
-51.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7050
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1418_spg74

Decomposition

Tb2(PmSb)3 Tb5Sb3 PmSb

Computed at

2022-02-11 20:35:41.362002

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003389322).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003389322
data_agm003389322
_cell_length_a     8.02689
_cell_length_b     8.02689
_cell_length_c     6.06172
_cell_angle_alpha  111.52922
_cell_angle_beta   111.52922
_cell_angle_gamma  97.67123
_cell_volume       321.32714
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.22587 0.92096 0.52261 1.00000
  Tb2 Tb 0.42096 0.72587 0.02261 1.00000
  Tb3 Tb 0.77413 0.07904 0.47739 1.00000
  Tb4 Tb 0.57904 0.27413 0.97739 1.00000
  Pm1 Pm 0.89837 0.60163 0.75000 1.00000
  Pm2 Pm 0.10163 0.39837 0.25000 1.00000
  Sb1 Sb 0.17455 0.32545 0.75000 1.00000
  Sb2 Sb 0.37368 0.12632 0.25000 1.00000
  Sb3 Sb 0.62632 0.87368 0.75000 1.00000
  Sb4 Sb 0.82545 0.67455 0.25000 1.00000
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